66618580 -OEChem-04192408413D 54 57 0 1 0 0 0 0 0999 V2000 4.7158 -2.7376 1.7924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 0.2276 -2.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -2.0033 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 2.7406 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 2.0833 -2.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 -0.9784 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.6625 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 2.6329 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 2.6602 -0.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -2.1065 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 1.8125 2.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -0.8214 -0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4718 0.4678 -0.8945 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1682 -1.7243 -0.7515 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2241 -1.0368 -0.7187 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5334 -1.5326 0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1302 0.4826 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 1.1079 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 1.3808 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -0.5617 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -1.3859 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 0.9145 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.2858 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -0.6413 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 0.6808 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -2.3907 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -3.3255 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -2.2000 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 1.8737 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -1.2255 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 1.3799 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -0.5105 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 0.7887 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -0.5211 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 -2.6922 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -1.3824 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -2.3060 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 1.0841 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -2.6246 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -3.0176 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -1.4873 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 -2.9454 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -3.7088 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -4.1684 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -3.2269 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -2.7338 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.2854 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 2.8711 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.9316 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -0.9385 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 1.3303 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.1688 3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 2.4229 3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 2.9517 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 29 2 0 0 0 0 9 31 1 0 0 0 0 9 54 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 66618580 > 0.8 > 2 3 1 > 43 1 -0.18 10 -0.81 11 -0.8 13 0.48 14 0.28 15 0.28 16 0.33 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 0.05 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 0.62 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.4 39 0.4 4 -0.53 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 > 2.4 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 12 13 14 15 17 18 rings 6 12 13 16 19 20 22 rings 6 15 17 21 23 24 25 rings 6 24 25 30 31 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 03F884D400000002 > 143.1711 > 81.295 > 10675989 125 16170846487714073988 11115154 58 17192613309899285151 11135609 187 17680984407799902444 11552529 35 18270953665198483502 11578080 2 16843915025984859135 12107183 9 18195524784095187650 12236239 1 18268989963053471015 12422481 6 18337672993123719298 12633257 1 18338517426300933544 12788726 201 18129938005187061999 13004483 165 18056753450522383119 13140716 1 18261110716720564710 13224815 77 18260537944725576750 13544653 18 17530960289559149574 13583140 156 17604703361638761332 13965767 371 18194700171759390921 14068700 675 17915157230489831423 14294032 229 17561089107848118787 14341114 328 18412269441025104408 14784336 7 17691965281606827597 14790565 3 17898585417280452700 14849402 71 18264486373219113928 14955137 171 18337677395913532014 15064986 96 18057331595395091486 15163728 17 15983714225671291985 15209289 33 18187081784686989714 15537594 2 18114750339471585314 17980427 23 18413111654363687565 1813 80 16081379522565426342 19377110 9 18264756822650025408 20511986 3 18335691754917354809 20691752 17 17748826328427949918 20739085 24 18040444295647003516 21033648 29 15913327979047969306 21065198 48 18410292527660720858 21756936 100 17632291289891468648 23522609 53 18189921810796303492 23569914 2 16555610991165660848 25147074 1 18335427918838618221 2838139 119 15697147418637675369 3117164 225 18264774268163434578 3380486 145 18040432179338903877 3459 110 18261110742495649888 350125 39 18339919423822102629 3633792 109 18115009888761913775 392239 28 17894628150097661442 460360 51 18334853879664890638 469060 322 17895749724487477732 5104073 3 18338504301592897544 7064713 232 18272371944882188553 86090 222 16226343503542930570 9849439 229 17271468806875069097 > 624.08 11.6 3.44 1.84 7.56 0.24 -0.33 -0.8 -5.7 -1.34 0.16 -1.61 0 -3.13 > 1378.675 > 332.5 > 2 5 10 $$$$